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Geometry for C8H6 (Pentalene) 1Ag C2H

1910171554
InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H INChIKey=GUVXZFRDPCKWEM-UHFFFAOYSA-N

PBE1PBE/STO-3G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3577 1.0989 0.0000   -1.2348 -1.2354 0.0000
C2 2.1807 -0.1717 0.0000   -2.1867 -0.0582 0.0000
C3 1.3577 -1.2521 0.0000   -1.4817 1.1027 0.0000
C4 -1.3577 -1.0989 0.0000   1.2348 1.2354 0.0000
C5 -2.1807 0.1717 0.0000   2.1867 0.0582 0.0000
C6 -1.3577 1.2521 0.0000   1.4817 -1.1027 0.0000
C7 0.0455 0.7404 0.0000   0.0325 -0.7410 0.0000
C8 -0.0455 -0.7404 0.0000   -0.0325 0.7410 0.0000
H9 1.7956 2.1085 0.0000   -1.5643 -2.2854 0.0000
H10 3.2788 -0.1790 0.0000   -3.2795 -0.1662 0.0000
H11 1.6541 -2.3084 0.0000   -1.8873 2.1219 0.0000
H12 -1.7956 -2.1085 0.0000   1.5643 2.2854 0.0000
H13 -3.2788 0.1790 0.0000   3.2795 0.1662 0.0000
H14 -1.6541 2.3084 0.0000   1.8873 -2.1219 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.5139 2.3511 3.4934 3.6579 2.7197 1.3603 2.3134 1.1005 2.3074 3.4201 4.4978 4.7269 3.2455
C2 1.5139 1.3582 3.6579 4.3750 3.8142 2.3219 2.2977 2.3125 1.0981 2.2006 4.4229 5.4708 4.5669
C3 2.3511 1.3582 2.7197 3.8142 3.6939 2.3858 1.4936 3.3890 2.2005 1.0970 3.2675 4.8524 4.6635
C4 3.4934 3.6579 2.7197 1.5139 2.3511 2.3134 1.3603 4.4978 4.7269 3.2455 1.1005 2.3074 3.4201
C5 3.6579 4.3750 3.8142 1.5139 1.3582 2.2977 2.3219 4.4229 5.4708 4.5669 2.3125 1.0981 2.2006
C6 2.7197 3.8142 3.6939 2.3511 1.3582 1.4936 2.3858 3.2675 4.8524 4.6635 3.3890 2.2005 1.0970
C7 1.3603 2.3219 2.3858 2.3134 2.2977 1.4936 1.4835 2.2214 3.3615 3.4471 3.3920 3.3714 2.3124
C8 2.3134 2.2977 1.4936 1.3603 2.3219 2.3858 1.4835 3.3920 3.3714 2.3124 2.2214 3.3615 3.4471
H9 1.1005 2.3125 3.3890 4.4978 4.4229 3.2675 2.2214 3.3920 2.7263 4.4191 5.5389 5.4289 3.4554
H10 2.3074 1.0981 2.2005 4.7269 5.4708 4.8524 3.3615 3.3714 2.7263 2.6784 5.4289 6.5674 5.5245
H11 3.4201 2.2006 1.0970 3.2455 4.5669 4.6635 3.4471 2.3124 4.4191 2.6784 3.4554 5.5245 5.6796
H12 4.4978 4.4229 3.2675 1.1005 2.3125 3.3890 3.3920 2.2214 5.5389 5.4289 3.4554 2.7263 4.4191
H13 4.7269 5.4708 4.8524 2.3074 1.0981 2.2005 3.3714 3.3615 5.4289 6.5674 5.5245 2.7263 2.6784
H14 3.2455 4.5669 4.6635 3.4201 2.2006 1.0970 2.3124 3.4471 3.4554 5.5245 5.6796 4.4191 2.6784
Maximum atom distance is 6.5674Å between atoms H10 and H13.
picture of Pentalene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 109.767 C1 C7 C6 144.678
C1 C7 C8 108.798 C2 C1 C7 107.650
C2 C3 C8 107.261 C3 C8 C4 144.678
C3 C8 C7 106.524 C4 C5 C6 109.767
C4 C8 C7 108.798 C5 C4 C8 107.650
C5 C6 C7 107.261 C6 C7 C8 106.524
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 123.313 C2 C1 H9 123.618
C2 C3 H11 127.026 C3 C2 H10 126.920
C4 C5 H13 123.313 C5 C4 H12 123.618
C5 C6 H14 127.026 C6 C5 H13 126.920
C7 C1 H9 128.731 C7 C6 H14 125.713
C8 C3 H11 125.713 C8 C4 H12 128.731

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.